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Interpretability as Scientific Translation: A Conceptual Model for Converting AI Outputs into Materials Mechanisms
In the rapidly evolving intersection of artificial intelligence (AI) and materials science, interpretability techniques promise to bridge computational predictions with scientific understanding. This manuscript proposes a novel conceptual framework that reconceptualizes interpretability as a process of scientific translation, wherein AI outputs are systematically mapped onto material mechanisms. We define AI outputs as encompassing feature attributions, counterfactuals, attention- or saliency-style signals, latent representations/embeddings, surrogate trends, and natural-language rationales. Materials mechanisms, in turn, are formalized as entities and causal relations across atomic/defect chemistry, phase stability/transformations, diffusion/transport, microstructure evolution, and processing–structure–property linkages. The framework addresses the explanation gap by arguing that raw interpretability signals do not inherently constitute mechanistic explanations, particularly in materials science, where multi-scale complexities amplify translation challenges. Through a stepwise translation model, we introduce validity gates—such as scope delimitation, identifiability checks, invariance assessments, causal plausibility evaluations, and scale consistency verifications—to ensure rigorous mapping from AI signals to mechanistic claims. This approach theorizes translation failure modes, including proxy misalignments, confounding interferences, domain shifts, scale mismatches, and narrative overreaches, and delineates strategies to contain them. By synthesizing prior typologies of AI outputs and mechanistic constructs in materials, the framework advances a structured pathway for deriving legitimate scientific insights from AI, fostering theoretical progress in applied AI for materials discovery without empirical validation.
Journal of Artificial Intelligence for Materials Science
Original Research | Open access | 18 January 2024 | Article: 43
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